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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1000.1
BDBM50258958

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Melanocortin receptor 3


(Mus musculus)
BDBM50258958
PNG
(CHEMBL4104582)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC2=O |r|
Show InChI InChI=1S/C52H65N13O8/c1-32-44(66)63-41(28-35-18-9-4-10-19-35)50(72)65-25-13-22-43(65)51(73)64-24-12-21-42(64)49(71)59-37(20-11-23-56-52(53)54)45(67)60-38(26-33-14-5-2-6-15-33)47(69)61-39(27-34-16-7-3-8-17-34)48(70)62-40(46(68)58-32)29-36-30-55-31-57-36/h2-10,14-19,30-32,37-43H,11-13,20-29H2,1H3,(H,55,57)(H,58,68)(H,59,71)(H,60,67)(H,61,69)(H,62,70)(H,63,66)(H4,53,54,56)/t32-,37-,38-,39-,40-,41-,42-,43+/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assa...


J Med Chem 60: 8103-8114 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00856
BindingDB Entry DOI: 10.7270/Q2DN47H1
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Mus musculus)
BDBM50258958
PNG
(CHEMBL4104582)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC2=O |r|
Show InChI InChI=1S/C52H65N13O8/c1-32-44(66)63-41(28-35-18-9-4-10-19-35)50(72)65-25-13-22-43(65)51(73)64-24-12-21-42(64)49(71)59-37(20-11-23-56-52(53)54)45(67)60-38(26-33-14-5-2-6-15-33)47(69)61-39(27-34-16-7-3-8-17-34)48(70)62-40(46(68)58-32)29-36-30-55-31-57-36/h2-10,14-19,30-32,37-43H,11-13,20-29H2,1H3,(H,55,57)(H,58,68)(H,59,71)(H,60,67)(H,61,69)(H,62,70)(H,63,66)(H4,53,54,56)/t32-,37-,38-,39-,40-,41-,42-,43+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assa...


J Med Chem 60: 8103-8114 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00856
BindingDB Entry DOI: 10.7270/Q2DN47H1
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50258958
PNG
(CHEMBL4104582)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC2=O |r|
Show InChI InChI=1S/C52H65N13O8/c1-32-44(66)63-41(28-35-18-9-4-10-19-35)50(72)65-25-13-22-43(65)51(73)64-24-12-21-42(64)49(71)59-37(20-11-23-56-52(53)54)45(67)60-38(26-33-14-5-2-6-15-33)47(69)61-39(27-34-16-7-3-8-17-34)48(70)62-40(46(68)58-32)29-36-30-55-31-57-36/h2-10,14-19,30-32,37-43H,11-13,20-29H2,1H3,(H,55,57)(H,58,68)(H,59,71)(H,60,67)(H,61,69)(H,62,70)(H,63,66)(H4,53,54,56)/t32-,37-,38-,39-,40-,41-,42-,43+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assa...


J Med Chem 60: 8103-8114 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00856
BindingDB Entry DOI: 10.7270/Q2DN47H1
More data for this
Ligand-Target Pair